5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 681286
• 分子式: C13H12N6O2
• 平均质量: 284.27338
• 单一同位素质量: 284.10217365
• SMILES: n1c(onc1C1COCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C13H12N6O2/c1-2-4-10(9(3-1)12-15-18-19-16-12)13-14-11(17-21-13)8-5-6-20-7-8/h1-4,8H,5-7H2,(H,15,16,18,19)
• InChIKey: LISQSPJRPXWIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.135167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58090657
• LogD (pH = 7.4): 0.2033341
• Log P: 1.7462419
• 摩尔折射率: 97.758 cm^3
• 极化性: 28.35203 Å^3
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.78
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 3